4DYD
Substrate-directed dual catalysis of dicarbonyl compounds by diketoreductase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ DW |
Temperature [K] | 85 |
Detector technology | IMAGE PLATE |
Collection date | 2011-07-24 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 100.480, 100.480, 131.910 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.970 - 1.950 |
R-factor | 0.217 |
Rwork | 0.217 |
R-free | 0.24200 |
Structure solution method | MIR |
RMSD bond length | 0.004 |
RMSD bond angle | 1.100 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | SOLVE |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.980 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.061 | 0.580 |
Number of reflections | 28421 | |
<I/σ(I)> | 34 | 1.8 |
Completeness [%] | 96.2 | 68.4 |
Redundancy | 4.8 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 2%(v/v) polyethylene glycol 400, 0.2M lithium sulfate, 1.6M ammonium sulfate, 0.1M sodium citrate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |